Molecular modeling is based on the development of theoretical and computational methodologies, to model and study the behavior of molecules, from small chemical systems to large biological molecules and material assemblies. The application fields of molecular modeling regard computational chemistry, drug design, computational biology and materials science. Molecular simulation techniques require specific additional computational and software requirements.

Cloud computing could be used by computational scientists and engineers as a means to run molecular simulations and analysis task. Running molecular simulation and analysis tasks in the Cloud could significantly lower the costs of molecular modeling analysis. The cloud computing model provides researchers the use of pay-on-demand computational equipment by a third-party (cloud provider), accessed through an Internet connection.

The use of cloud computing for molecular modeling applications is still in its infancy, because in order to use cloud computing, however, many technical tasks must be performed by the user such as configuring the compute nodes, installing the required software, and launching, monitoring and terminating the computation. Other bottleneck is the waiting time to push the data into the cloud. To overcome this limit, data and services could be pushed together on the cloud. In the last years, several SaaS front-ends that facilitate the use of cloud computing have been proposed.

Regards,

Angelina Matthew,

Managing Editor,

Pharmaceutical Analytical Chemistry

Whatsapp: +32 25889658